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NCID-ZINC01728015

 MMsINC code: MMs02351479
Type: Neutral
Formula: C15H15NO3S
SMILES:   S(C)c1ccccc1C(O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H15NO3S/c1-20-15-5-3-2-4-13(15)14(17)10-11-6-8-12(9-7-11)16(18)19/h2-9,14,17H,10H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.8343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.7969  SlogP: 3.68827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265231  Sterimol/B1: 2.52288  Sterimol/B2: 2.91491  Sterimol/B3: 2.93053
  Sterimol/B4: 7.6965  Sterimol/L: 15.6336 
 
 Surface and Volume Properties
  Accessible surface: 503.561  Positive charged surface: 231.553  Negative charged surface: 272.007  Volume: 265.875
  Hydrophobic surface: 370.653  Hydrophilic surface: 132.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.